1-ethyl-3-[3-(3-fluorophenyl)propyl]-2,4-dioxopyrimidine-5-carbonitrile

C16H16FN3O2 — CID 75448514

IUPAC1-ethyl-3-[3-(3-fluorophenyl)propyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(CCCc2cccc(F)c2)c1=O
InChIInChI=1S/C16H16FN3O2/c1-2-19-11-13(10-18)15(21)20(16(19)22)8-4-6-12-5-3-7-14(17)9-12/h3,5,7,9,11H,2,4,6,8H2,1H3
InChIKeyNRMXZMPJAOFMEK-UHFFFAOYSA-N
MW301.32 g/mol
LogP1.67
Rot. Bonds5

About 1-ethyl-3-[3-(3-fluorophenyl)propyl]-2,4-dioxopyrimidine-5-carbonitrile

1-ethyl-3-[3-(3-fluorophenyl)propyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 75448514) has the molecular formula C16H16FN3O2 and a molecular weight of 301.32 g/mol. Its IUPAC name is 1-ethyl-3-[3-(3-fluorophenyl)propyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-ethyl-3-[3-(3-fluorophenyl)propyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID75448514
Molecular FormulaC16H16FN3O2
Molecular Weight301.32 g/mol
Exact Mass301.12
IUPAC Name1-ethyl-3-[3-(3-fluorophenyl)propyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(CCCc2cccc(F)c2)c1=O
InChIInChI=1S/C16H16FN3O2/c1-2-19-11-13(10-18)15(21)20(16(19)22)8-4-6-12-5-3-7-14(17)9-12/h3,5,7,9,11H,2,4,6,8H2,1H3
InChIKeyNRMXZMPJAOFMEK-UHFFFAOYSA-N
XLogP1.67
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-3-[2-(4-nitrophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 154774002
1-ethyl-3-[2-(2-methylphenoxy)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 17457547
1-ethyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 39536966
1-ethyl-3-[2-(2-nitrophenoxy)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 60517415
3-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
CID 24604351
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
CID 38876554
1-ethyl-2,4-dioxo-3-[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]pyrimidine-5-carbonitrile
CID 167846730
3-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
CID 25347872
3-[(3-fluorophenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione
CID 79787258
but-1-yne;1-fluoro-3-pentylbenzene
CID 174779976
acetylene;1-butyl-3-fluorobenzene
CID 142913636
3-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
CID 24600830

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(3-fluorophenyl)propyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-ethyl-3-[3-(3-fluorophenyl)propyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 75448514) is 1-ethyl-3-[3-(3-fluorophenyl)propyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-ethyl-3-[3-(3-fluorophenyl)propyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-ethyl-3-[3-(3-fluorophenyl)propyl]-2,4-dioxopyrimidine-5-carbonitrile is CCn1cc(C#N)c(=O)n(CCCc2cccc(F)c2)c1=O.
What is the InChIKey of 1-ethyl-3-[3-(3-fluorophenyl)propyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is NRMXZMPJAOFMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2/c1-2-19-11-13(10-18)15(21)20(16(19)22)8-4-6-12-5-3-7-14(17)9-12/h3,5,7,9,11H,2,4,6,8H2,1H3.
What are the key properties of 1-ethyl-3-[3-(3-fluorophenyl)propyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-ethyl-3-[3-(3-fluorophenyl)propyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 301.32 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(3-fluorophenyl)propyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 75448514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).